methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoate

• ChemBase编号: 182943
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)N[C@@H](C(=O)OC)Cc1ccccc1)CC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc2oc(=O)cc(c2cc1CC)C
• InChI: InChI=1S/C24H25NO6/c1-4-17-12-18-15(2)10-23(27)31-21(18)13-20(17)30-14-22(26)25-19(24(28)29-3)11-16-8-6-5-7-9-16/h5-10,12-13,19H,4,11,14H2,1-3H3,(H,25,26)/t19-/m1/s1
• InChIKey: FPTJOLPDKRHSFO-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoate

登记号

• PubChem SID: 164238853
• PubChem CID: 1637184

理论计算性质

• Acid pKa: 11.839027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6267576
• LogD (pH = 7.4): 3.6267438
• Log P: 3.6267579
• 摩尔折射率: 114.7061 cm^3
• 极化性: 44.45423 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds